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Title: Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

Abstract

High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1198070
Resource Type:
Published Article
Journal Name:
Research Letters in Physical Chemistry
Additional Journal Information:
Journal Name: Research Letters in Physical Chemistry Journal Volume: 2007; Journal ID: ISSN 1687-6873
Publisher:
Hindawi Publishing Corporation
Country of Publication:
Country unknown/Code not available
Language:
English

Citation Formats

Kowalski, Karol, and Valiev, Marat. Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies. Country unknown/Code not available: N. p., 2007. Web. doi:10.1155/2007/85978.
Kowalski, Karol, & Valiev, Marat. Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies. Country unknown/Code not available. doi:10.1155/2007/85978.
Kowalski, Karol, and Valiev, Marat. Tue . "Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies". Country unknown/Code not available. doi:10.1155/2007/85978.
@article{osti_1198070,
title = {Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies},
author = {Kowalski, Karol and Valiev, Marat},
abstractNote = {High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.},
doi = {10.1155/2007/85978},
journal = {Research Letters in Physical Chemistry},
number = ,
volume = 2007,
place = {Country unknown/Code not available},
year = {2007},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1155/2007/85978

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